5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C25H28F2N4O4S — CID 68670939

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 68670939) has the molecular formula C25H28F2N4O4S and a molecular weight of 518.59 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 68670939
• Molecular Formula: C25H28F2N4O4S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.18
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc([C@H](CO)N4CCOCC4)n3)s2)c(F)c1
• InChI: InChI=1S/C25H28F2N4O4S/c1-25(2,34)14-10-16(26)22(17(27)11-14)20-12-15(23(28)33)24(36-20)30-21-5-3-4-18(29-21)19(13-32)31-6-8-35-9-7-31/h3-5,10-12,19,32,34H,6-9,13H2,1-2H3,(H2,28,33)(H,29,30)/t19-/m0/s1
• InChIKey: HPWWQSIZDFEZEZ-IBGZPJMESA-N
• XLogP: 3.52
• TPSA: 120.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 68670939) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc([C@H](CO)N4CCOCC4)n3)s2)c(F)c1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is HPWWQSIZDFEZEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28F2N4O4S/c1-25(2,34)14-10-16(26)22(17(27)11-14)20-12-15(23(28)33)24(36-20)30-21-5-3-4-18(29-21)19(13-32)31-6-8-35-9-7-31/h3-5,10-12,19,32,34H,6-9,13H2,1-2H3,(H2,28,33)(H,29,30)/t19-/m0/s1.

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68670939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).